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| Identification |
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| YMDB ID | YMDB01604 |
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| Name | 3-Methyl-2-butene thiol |
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| Species | Saccharomyces cerevisiae |
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| Strain | Brewer's yeast |
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| Description | 3-Methyl-2-butene-1-thiol belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Based on a literature review a significant number of articles have been published on 3-Methyl-2-butene-1-thiol. |
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| Structure | |
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| Synonyms | - 2-Butene-1-thiol, 3-methyl-
- 3-methyl-2-buten-1-thiol
- 3-methyl-2-butene-1-thiol (isopentenylmercaptan)
- 3-methyl-2-butenethiol
- 3-Methyl-but-2-ene-1-thiol
- 3-methylsulfanylhexyl acetate
- 4-mercapto-2-Methyl-2-butene
- Dimethylallyl mercaptan
- FEMA 3896
- Prenyl mercaptan
- Prenylthiol
- 3-Methyl-2-butene-1-thiol
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| CAS number | 5287-45-6 |
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| Weight | Average: 102.198
Monoisotopic: 102.05032101 |
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| InChI Key | GYDPOKGOQFTYGW-UHFFFAOYSA-N |
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| InChI | InChI=1S/C5H10S/c1-5(2)3-4-6/h3,6H,4H2,1-2H3 |
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| IUPAC Name | 3-methylbut-2-ene-1-thiol |
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| Traditional IUPAC Name | 3-methylbut-2-ene-1-thiol |
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| Chemical Formula | C5H10S |
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| SMILES | CC(C)=CCS |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. |
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| Kingdom | Organic compounds |
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| Super Class | Organosulfur compounds |
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| Class | Thiols |
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| Sub Class | Alkylthiols |
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| Direct Parent | Alkylthiols |
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| Alternative Parents | |
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| Substituents | - Alkylthiol
- Hydrocarbon derivative
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Charge | 0 |
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| Melting point | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Water Solubility | Not Available | PhysProp | | LogP | Not Available | PhysProp |
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| Predicted Properties | |
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| Biological Properties |
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| Cellular Locations | Not Available |
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| Organoleptic Properties | Not Available |
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| SMPDB Pathways | Not Available |
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| KEGG Pathways | Not Available |
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| SMPDB Reactions | Not Available |
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| KEGG Reactions | Not Available |
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| Concentrations |
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| Intracellular Concentrations | Not Available |
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| Extracellular Concentrations | Not Available |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-00kf-9000000000-b8d68df2dd8ebd980ea6 | JSpectraViewer | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-3900000000-eb8cb9c86fc67e8f5fcf | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0uxr-9600000000-19cd0b9e0780a47978e6 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-1003-9000000000-e0c5f1873d7ec6b848ca | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0uxr-9800000000-890a5f7f807914286b28 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-9800000000-3367fcceec2f4f5d1d4f | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9000000000-c34255bbb1eff5caa337 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-9200000000-7ca2e2efb4dd1a30d697 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-9000000000-b27ca0a4c7da29116624 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-38cfec5c59e93aa995f3 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0ue9-8900000000-90b59f0c59afcdc4635c | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-9000000000-942ac689538269d6ca7b | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9000000000-942ac689538269d6ca7b | JSpectraViewer | | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer |
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| References |
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| References: | Not Available |
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| Synthesis Reference: | Not Available |
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| External Links: | |
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